6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide

C26H31F2N7O2S — CID 178081255

About 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide

6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide (PubChem CID 178081255) has the molecular formula C26H31F2N7O2S and a molecular weight of 543.64 g/mol. Its IUPAC name is 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide
• PubChem CID: 178081255
• Molecular Formula: C26H31F2N7O2S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.22
• IUPAC Name: 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide
• SMILES: CN/C=C\C(N)=N\c1cc(-c2cc(C(F)F)ccc2OC)c(C(=O)NC(C)SC(C#CC2CC2)NN)cn1
• InChI: InChI=1S/C26H31F2N7O2S/c1-15(38-24(35-30)9-6-16-4-5-16)33-26(36)20-14-32-23(34-22(29)10-11-31-2)13-18(20)19-12-17(25(27)28)7-8-21(19)37-3/h7-8,10-16,24-25,31,35H,4-5,30H2,1-3H3,(H,33,36)(H2,29,32,34)/b11-10-
• InChIKey: ISSYDZHTXPQUCN-KHPPLWFESA-N
• XLogP: 3.43
• TPSA: 139.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide (CID 178081255) is 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide is CN/C=C\C(N)=N\c1cc(-c2cc(C(F)F)ccc2OC)c(C(=O)NC(C)SC(C#CC2CC2)NN)cn1.

What is the InChIKey of 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide?

The InChIKey is ISSYDZHTXPQUCN-KHPPLWFESA-N. The full InChI is InChI=1S/C26H31F2N7O2S/c1-15(38-24(35-30)9-6-16-4-5-16)33-26(36)20-14-32-23(34-22(29)10-11-31-2)13-18(20)19-12-17(25(27)28)7-8-21(19)37-3/h7-8,10-16,24-25,31,35H,4-5,30H2,1-3H3,(H,33,36)(H2,29,32,34)/b11-10-.

What are the key properties of 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide?

6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 3.43, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-N-[1-(3-cyclopropyl-1-hydrazinylprop-2-ynyl)sulfanylethyl]-4-[5-(difluoromethyl)-2-methoxyphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 178081255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).